CID 11592836

Schembl14078505

Structural Information

Molecular Formula
C40H55N5O6
SMILES
CCCCOCCCNC(=O)C1=NN(C(=C1)C(=O)N[C@H]2CCCC[C@@H]2OCC3=CC=CC=C3)CC(=O)N[C@H]4CCCC[C@@H]4OCC5=CC=CC=C5
InChI
InChI=1S/C40H55N5O6/c1-2-3-24-49-25-14-23-41-39(47)34-26-35(40(48)43-33-20-11-13-22-37(33)51-29-31-17-8-5-9-18-31)45(44-34)27-38(46)42-32-19-10-12-21-36(32)50-28-30-15-6-4-7-16-30/h4-9,15-18,26,32-33,36-37H,2-3,10-14,19-25,27-29H2,1H3,(H,41,47)(H,42,46)(H,43,48)/t32-,33-,36-,37-/m0/s1
InChIKey
WBYLNDXXHRRXDW-SEXBWERRSA-N
Compound name
3-N-(3-butoxypropyl)-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3,5-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

701.4152 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 702.42248 260.3
[M+Na]+ 724.40442 251.6
[M-H]- 700.40792 268.7
[M+NH4]+ 719.44902 253.9
[M+K]+ 740.37836 248.0
[M+H-H2O]+ 684.41246 244.9
[M+HCOO]- 746.41340 270.4
[M+CH3COO]- 760.42905 283.8
[M+Na-2H]- 722.38987 252.6
[M]+ 701.41465 256.9
[M]- 701.41575 256.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe